diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate

C18H34O8Si — CID 88990097

IUPACdiethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate
SMILESCCOC(=O)C(CCC(C)(C)[Si](C)(C)O)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C18H34O8Si/c1-8-24-15(20)18(16(21)25-9-2,12-23-13-26-14(3)19)11-10-17(4,5)27(6,7)22/h22H,8-13H2,1-7H3
InChIKeyKIQRSHOUMPDESQ-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.39
Rot. Bonds12

About diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate

diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate (PubChem CID 88990097) has the molecular formula C18H34O8Si and a molecular weight of 406.55 g/mol. Its IUPAC name is diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate
PubChem CID88990097
Molecular FormulaC18H34O8Si
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Namediethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate
SMILESCCOC(=O)C(CCC(C)(C)[Si](C)(C)O)(COCOC(C)=O)C(=O)OCC
InChIInChI=1S/C18H34O8Si/c1-8-24-15(20)18(16(21)25-9-2,12-23-13-26-14(3)19)11-10-17(4,5)27(6,7)22/h22H,8-13H2,1-7H3
InChIKeyKIQRSHOUMPDESQ-UHFFFAOYSA-N
XLogP2.39
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
CID 89007943
[3-(acetyloxymethoxy)-2,2-dimethylpropyl] acetate
CID 13356615
sodium;ethyl acetate;iodide
CID 175319293
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
ethyl 2-(acetyloxymethyl)-2-methyl-3-oxopropanoate
CID 56981533
diethyl 2-acetyloxy-2-methylpropanedioate
CID 14271792
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
ethyl 2-(methoxymethyl)-2-methyl-3-oxobutanoate
CID 6420389
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
sodium;ethyl acetate;hydroxide;hydrate
CID 174492243
2,2-dimethylpropyl acetate
CID 13552
ethoxyethane;ethyl acetate
CID 87087849

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate?
The IUPAC name of diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate (CID 88990097) is diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate.
What is the SMILES notation for diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate?
The canonical SMILES for diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate is CCOC(=O)C(CCC(C)(C)[Si](C)(C)O)(COCOC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate?
The InChIKey is KIQRSHOUMPDESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8Si/c1-8-24-15(20)18(16(21)25-9-2,12-23-13-26-14(3)19)11-10-17(4,5)27(6,7)22/h22H,8-13H2,1-7H3.
What are the key properties of diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate?
diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate has a molecular weight of 406.55 g/mol, XLogP of 2.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(acetyloxymethoxymethyl)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]propanedioate is sourced from PubChem (CID 88990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).